7768
  -OEChem-10241505383D

 19 19  0     0  0  0  0  0  0999 V2000
   -2.4802    0.0735   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.2348   -0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    0.7424   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.7337   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    1.5558   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -1.4877    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    1.1295    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -0.0449    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    1.1869   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    0.8306    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -0.8290   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -1.1992   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    1.5081   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    2.6053   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -2.5655    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -1.2441    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    1.9633    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    0.9003    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -2.0233   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7768

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
19 0.37
2 -0.73
6 0.3
7 0.06
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00001E5800000001

> <PUBCHEM_MMFF94_ENERGY>
7.9831

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18339080367627503266
20096714 4 18409450323012415918
21040471 1 18193556894219494832
23235685 24 18338796839788514760
23552423 10 18335989657574169430
241688 4 18122350068904930912
29004967 10 18187372020953963465

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.5
1.68
0.71
0.61
0.02
-0.04
-0.04
0.35
-0.39
-0.1
-0.01
0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
296.615

> <PUBCHEM_SHAPE_VOLUME>
92.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
